Re: [gmx-users] Acpype error

Hi Liao, Your python installation seems to be missing the datetime module, which is very bizarre. Please verify your Python installation, you may have issues with your PYTHONPATH. Regards, Alan 2011/4/12 fancy2012 > Hi GMX users, > When I ran acpype.py on my computer, I got one erro

Re: [gmx-users] amber convert gromacs input files

Have a look at acpype.googlecode.com Alan 2010/12/23 gromacs564 > > Hi , > > I have obtained some files(.top,.crd,.pdb) about disaccharide via glycam > web(they are glycam06 force field,included in AMBER) , but cannot converted > this amber files to gr

Re: [gmx-users] amber convert gromacs input files

Have a good look in acpype, specially its wiki. There you'll see that acpype is totally new code and among other things it covers amb2gmx.pl and solves several of its drawbacks. It's not perfect though but for a system created in tleap, the project is likely to be completed converted to

[gmx-users] Re: [ atomtypes ] are not case sensitive?

. A 3.39967e-01 3.59824e-01 And using GMX 4.5 and I don't see this complain anymore: WARNING 1 [file system_GMX.top, line 43]: Overriding atomtype CA Should I assume that gromacs finally made its atomtypes case sensitive? Only version 4.5 and above? Many thanks, Alan On 21 Augu

[gmx-users] please, how edr data is xdr packed?

figure out a way? I've read http://tools.ietf.org/html/rfc1832.html and for reference, see topic "6. AN EXAMPLE OF AN XDR DATA DESCRIPTION". My other option would be using a parsing code to read g_energy output but this seems very silly. Many thanks in advance, Alan -- Alan Wil

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